MMsINC Database Search


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MMsINC code: MMs00734417

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O=C(CCNc1ccc(cc1)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23NO/c1-16(2)17-9-11-21(12-10-17)23-14-13-22(24)20-8-7-18-5-3-4-6-19(18)15-20/h3-12,15-16,23H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1107 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -6.54475	SlogP: 5.6481	Reactive groups: 0

Topological Properties
Globularity: 0.0150282	Sterimol/B1: 2.37431	Sterimol/B2: 3.48189	Sterimol/B3: 4.87492
Sterimol/B4: 5.2783	Sterimol/L: 20.8127

Surface and Volume Properties
Accessible surface: 622.544	Positive charged surface: 373.748	Negative charged surface: 237.975	Volume: 335.875
Hydrophobic surface: 532.777	Hydrophilic surface: 89.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.